Re: ORCA QMMM

From: McGuire, Kelly (mcg05004_at_byui.edu)
Date: Thu Nov 01 2018 - 20:46:10 CDT

Hi Gerard, it turns out that openmpi 2.0.2 was not installed correctly, and therefore my path definition in .bashrc was not working. We fixed that and now ORCA is working great.

Kelly L. McGuire

PhD Scholar

Biophysics

Department of Physiology and Developmental Biology

Brigham Young University

LSB 3050

Provo, UT 84602

________________________________
From: Gerard Rowe <GerardR_at_usca.edu>
Sent: Thursday, November 1, 2018 3:26:34 PM
To: McGuire, Kelly; namd-l_at_ks.uiuc.edu
Subject: Re: ORCA QMMM

Kelly,

The section of the orca output file you quoted is the standard MPI error message. If I could see the lines before that, I might be able to help out some more. I suspect that your error is in the wavefunction SCF calculation, which can be tricky to solve if you don't have experience with QM codes.

-Gerard

________________________________
From: McGuire, Kelly <mcg05004_at_byui.edu>
Sent: Thursday, November 1, 2018 3:45:51 PM
To: Gerard Rowe; namd-l_at_ks.uiuc.edu
Subject: Re: ORCA QMMM

Actually, there seems to be more information in the orca .tmpout file:

Primary job terminated normally, but 1 process returned
a non-zero exit code.. Per user-direction, the job has been aborted.
-------------------------------------------------------
--------------------------------------------------------------------------
mpirun detected that one or more processes exited with non-zero status, thus causing
the job to be terminated. The first process to do so was:

  Process name: [[19511,1],0]
  Exit code: 127

Kelly L. McGuire

PhD Scholar

Biophysics

Department of Physiology and Developmental Biology

Brigham Young University

LSB 3050

Provo, UT 84602

________________________________
From: Gerard Rowe <GerardR_at_usca.edu>
Sent: Tuesday, October 30, 2018 6:42:20 AM
To: namd-l_at_ks.uiuc.edu; McGuire, Kelly
Subject: Re: ORCA QMMM

Is this the very first time you ran that input file? The Orca output shows that it found an orbital output file (gbw) from a previous run, but the fact that it didn't contain any information makes it look like the previous run was aborted during the QM calculation phase. NAMD doesn't clean up the QM working directory after each QM cycle in order to allow the QM program to use the previous wavefunction as the initial guess for the next step, which is only going to have a slightly different geometry. If you clean out that working directory, you may have more success.

Dr. Gerard Rowe

Associate Professor of Chemistry

University of South Carolina Aiken

gerardr_at_usca.edu

________________________________
From: owner-namd-l_at_ks.uiuc.edu <owner-namd-l_at_ks.uiuc.edu> on behalf of McGuire, Kelly <mcg05004_at_byui.edu>
Sent: Monday, October 29, 2018 6:41 PM
To: namd-l_at_ks.uiuc.edu
Subject: namd-l: ORCA QMMM

I just installed ORCA and OPENMPI 2.02 on our supercomputer. Trying to run my first job with it. I am getting an error in the NAMD .log file and the ORCA .tmpout file, what do these mean?:

TCL: Minimizing for 100 steps
Info: List of ranks running QM simulations: 0.
ERROR: Could not find QM output file!
FATAL ERROR: No such file or directory

Checking for AutoStart:
The File: /panfs/pan.fsl.byu.edu/scr/grp/busathlab/kmcguir2/m2drugsimulations/NAMD/Tutorials/QwikMD/InfluenzaAM2/S31N/2KQT/Simulations/QMMM/Simulation/run/qmmm_exec/QMMM-Min//0/qmmm_0.input.gbw exists
Trying to determine its content:
     ... Fine, the file contains calculation information
     ... Fine, the calculation information was read
     ... Fine, the file contains a basis set
     ... Fine, the basis set was read
     ... Fine, the file contains a geometry
     ... Fine, the geometry was read
     ... The file does not contain orbitals - skipping AutoStart
[file orca_main/gtoint.cpp, line 137]: ORCA finished by error termination in ORCA_GTOInt

Kelly L. McGuire

PhD Scholar

Biophysics

Department of Physiology and Developmental Biology

Brigham Young University

LSB 3050

Provo, UT 84602

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